Print Email Facebook Twitter Partial molar enthalpies and reaction enthalpies from equilibrium molecular dynamics simulation Title Partial molar enthalpies and reaction enthalpies from equilibrium molecular dynamics simulation Author Schnell, S.K. Skorpa, R. Bedeaux, D. Kjelstrup, S.H. Vlugt, T.J.H. Simon, J.M. Faculty Mechanical, Maritime and Materials Engineering Department Process and Energy Date 2014-10-10 Abstract We present a new molecular simulation technique for determining partial molar enthalpies in mixtures of gases and liquids from single simulations, without relying on particle insertions, deletions, or identity changes. The method can also be applied to systems with chemical reactions. We demonstrate our method for binary mixtures of Weeks-Chandler-Anderson particles by comparing with conventional simulation techniques, as well as for a simple model that mimics a chemical reaction. The method considers small subsystems inside a large reservoir (i.e., the simulation box), and uses the construction of Hill to compute properties in the thermodynamic limit from small-scale fluctuations. Results obtained with the new method are in excellent agreement with those from previous methods. Especially for modeling chemical reactions, our method can be a valuable tool for determining reaction enthalpies directly from a single MD simulation. To reference this document use: http://resolver.tudelft.nl/uuid:547e23e6-d955-41d3-b343-33550eafbecb DOI https://doi.org/10.1063/1.4896939 Publisher American Institute of Physics ISSN 0021-9606 Source https://doi.org/10.1063/1.4896939 Source Journal of Chemical Physics, 141 (14), 2014 Part of collection Institutional Repository Document type journal article Rights © 2014 AIP Files PDF 309305.pdf 563.42 KB Close viewer /islandora/object/uuid:547e23e6-d955-41d3-b343-33550eafbecb/datastream/OBJ/view